methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C15H14N6O2S — CID 143557169

IUPACmethyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILES[H]/N=C/c1cc(Nc2nc(N)nc3sc(C(=O)OC)cc23)ccc1N
InChIInChI=1S/C15H14N6O2S/c1-23-14(22)11-5-9-12(20-15(18)21-13(9)24-11)19-8-2-3-10(17)7(4-8)6-16/h2-6,16H,17H2,1H3,(H3,18,19,20,21)/b16-6+
InChIKeyZNTWMTCMQBXHPC-OMCISZLKSA-N
MW342.38 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 143557169) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID143557169
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILES[H]/N=C/c1cc(Nc2nc(N)nc3sc(C(=O)OC)cc23)ccc1N
InChIInChI=1S/C15H14N6O2S/c1-23-14(22)11-5-9-12(20-15(18)21-13(9)24-11)19-8-2-3-10(17)7(4-8)6-16/h2-6,16H,17H2,1H3,(H3,18,19,20,21)/b16-6+
InChIKeyZNTWMTCMQBXHPC-OMCISZLKSA-N
XLogP2.38
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 143557169) is methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is [H]/N=C/c1cc(Nc2nc(N)nc3sc(C(=O)OC)cc23)ccc1N.
What is the InChIKey of methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZNTWMTCMQBXHPC-OMCISZLKSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-23-14(22)11-5-9-12(20-15(18)21-13(9)24-11)19-8-2-3-10(17)7(4-8)6-16/h2-6,16H,17H2,1H3,(H3,18,19,20,21)/b16-6+.
What are the key properties of methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 143557169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).